3-tert-butyl-N-[2-[3-(hydroxyamino)-3-oxoprop-1-enyl]-1-benzothiophen-5-yl]benzamide

C22H22N2O3S — CID 155343431

IUPAC3-tert-butyl-N-[2-[3-(hydroxyamino)-3-oxoprop-1-enyl]-1-benzothiophen-5-yl]benzamide
SMILESCC(C)(C)c1cccc(C(=O)Nc2ccc3sc(C=CC(=O)NO)cc3c2)c1
InChIInChI=1S/C22H22N2O3S/c1-22(2,3)16-6-4-5-14(11-16)21(26)23-17-7-9-19-15(12-17)13-18(28-19)8-10-20(25)24-27/h4-13,27H,1-3H3,(H,23,26)(H,24,25)
InChIKeyDUZHUXVVTGHMIE-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.97
Rot. Bonds4

About 3-tert-butyl-N-[2-[3-(hydroxyamino)-3-oxoprop-1-enyl]-1-benzothiophen-5-yl]benzamide

3-tert-butyl-N-[2-[3-(hydroxyamino)-3-oxoprop-1-enyl]-1-benzothiophen-5-yl]benzamide (PubChem CID 155343431) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is 3-tert-butyl-N-[2-[3-(hydroxyamino)-3-oxoprop-1-enyl]-1-benzothiophen-5-yl]benzamide.

Molecular Properties

Compound Name3-tert-butyl-N-[2-[3-(hydroxyamino)-3-oxoprop-1-enyl]-1-benzothiophen-5-yl]benzamide
PubChem CID155343431
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name3-tert-butyl-N-[2-[3-(hydroxyamino)-3-oxoprop-1-enyl]-1-benzothiophen-5-yl]benzamide
SMILESCC(C)(C)c1cccc(C(=O)Nc2ccc3sc(C=CC(=O)NO)cc3c2)c1
InChIInChI=1S/C22H22N2O3S/c1-22(2,3)16-6-4-5-14(11-16)21(26)23-17-7-9-19-15(12-17)13-18(28-19)8-10-20(25)24-27/h4-13,27H,1-3H3,(H,23,26)(H,24,25)
InChIKeyDUZHUXVVTGHMIE-UHFFFAOYSA-N
XLogP4.97
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-[(4-tert-butylbenzoyl)amino]-1-benzothiophen-2-yl]prop-2-enoic acid
CID 155343256
2-[(4-tert-butylphenyl)sulfanylamino]-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-1-benzothiophen-5-yl]-4-methylpentanamide
CID 178090955
(E)-3-[5-[[2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]-1-benzothiophen-2-yl]prop-2-enoic acid
CID 178090930
5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylic acid
CID 142617172
methyl 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 142617336
(E)-3-[5-(pyridine-2-carbonylamino)-1-benzothiophen-2-yl]prop-2-enoic acid;hydrochloride
CID 155343283
1-N,3-N,5-N-tris(3-tert-butylphenyl)benzene-1,3,5-tricarboxamide
CID 67992144
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-phenylbenzamide
CID 23557298
4-tert-butyl-N-(3-tert-butylphenyl)benzamide
CID 170716267
3-tert-butyl-N-(1-methylbenzimidazol-2-yl)benzamide
CID 139382529
3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-(3-methoxyphenyl)benzamide
CID 174203715
(E)-3-(4-tert-butylphenyl)-N-naphthalen-2-ylprop-2-enamide
CID 6273647

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[2-[3-(hydroxyamino)-3-oxoprop-1-enyl]-1-benzothiophen-5-yl]benzamide?
The IUPAC name of 3-tert-butyl-N-[2-[3-(hydroxyamino)-3-oxoprop-1-enyl]-1-benzothiophen-5-yl]benzamide (CID 155343431) is 3-tert-butyl-N-[2-[3-(hydroxyamino)-3-oxoprop-1-enyl]-1-benzothiophen-5-yl]benzamide.
What is the SMILES notation for 3-tert-butyl-N-[2-[3-(hydroxyamino)-3-oxoprop-1-enyl]-1-benzothiophen-5-yl]benzamide?
The canonical SMILES for 3-tert-butyl-N-[2-[3-(hydroxyamino)-3-oxoprop-1-enyl]-1-benzothiophen-5-yl]benzamide is CC(C)(C)c1cccc(C(=O)Nc2ccc3sc(C=CC(=O)NO)cc3c2)c1.
What is the InChIKey of 3-tert-butyl-N-[2-[3-(hydroxyamino)-3-oxoprop-1-enyl]-1-benzothiophen-5-yl]benzamide?
The InChIKey is DUZHUXVVTGHMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-22(2,3)16-6-4-5-14(11-16)21(26)23-17-7-9-19-15(12-17)13-18(28-19)8-10-20(25)24-27/h4-13,27H,1-3H3,(H,23,26)(H,24,25).
What are the key properties of 3-tert-butyl-N-[2-[3-(hydroxyamino)-3-oxoprop-1-enyl]-1-benzothiophen-5-yl]benzamide?
3-tert-butyl-N-[2-[3-(hydroxyamino)-3-oxoprop-1-enyl]-1-benzothiophen-5-yl]benzamide has a molecular weight of 394.50 g/mol, XLogP of 4.97, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[2-[3-(hydroxyamino)-3-oxoprop-1-enyl]-1-benzothiophen-5-yl]benzamide is sourced from PubChem (CID 155343431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).